7333784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 11 21 10 12 9 10 11 11 12 26 10 12 13 15 16 14 25 19 20 17 27 18 28 21 29 21 30 22 31 23 32 24 33 24 34 1 2 1 2 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 8 10 12 13 25 14 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 2.866 6.3301 4.5981 2.866 4.5981 4.5981 5.4641 3.732 4.5981 3.732 5.4641 4.5981 2.866 2.866 5.4641 3.732 5.4641 3.732 2 3.732 4.5981 2 3.732 2.866 2.3291 6.001 6.001 3.1951 6.001 3.1951 1.4631 4.269 1.4631 4.269 5 -1 -5 -1 2 -1 0.5 0.5 -2 -0.5 -0.5 1 1 2 -2.5 -2.5 -3.5 -3.5 2.5 2.5 -4 3.5 3.5 4 0.69 0.81 -2.19 -2.19 -3.81 -3.81 2.19 2.19 3.81 3.81 8 8 8 8 8 8 8 8 8 8 8 8 9 9 14 14 15 16 17 18 19 20 22 23 15 16 19 20 17 18 21 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 567 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B31004010000000000000000000000000000000003C6080000000000000014000001F0450000001AC0881980831C083C000008C022552500082000021020D0888010064E888202AC8D191842008688502C8CBB71080000E02000000000000000400000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylene]-1-(4-fluorophenyl)-2-thioxo-hexahydropyrimidine-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>)-5-[(4-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-[(4-bromophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-5-(4-bromobenzylidene)-1-(4-fluorophenyl)-2-thioxo-hexahydropyrimidine-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H10BrFN2O2S/c18-11-3-1-10(2-4-11)9-14-15(22)20-17(24)21(16(14)23)13-7-5-12(19)6-8-13/h1-9H,(H,20,22,24)/b14-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GNVXUYWHOOZUMC-NTEUORMPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.96304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H10BrFN2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 405.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C=C2C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)F)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1/C=C/2\C(=O)NC(=S)N(C2=O)C3=CC=C(C=C3)F)Br Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 81.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 403.96304 24 0 0 0 1 1 0 0 1 -1